GENERAL INFO

Title: 000045202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 S 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2028.84236258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0491 -0.1279 3.9825 3.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4955 -111.1808 -124.5834 6.2072 -0.1439 -3.2971

JOB |

Energies

Energy Value Units
SCF Done: -2028.84236019 Eh
Zero-point correction 0.174990 Eh
Thermal correction to Energy 0.193824 Eh
Thermal correction to Enthalpy 0.194768 Eh
Thermal correction to Gibbs Free Energy 0.121511 Eh
Sum of electronic and zero-point Energies -2028.667371 Eh
Sum of electronic and thermal Energies -2028.648537 Eh
Sum of electronic and thermal Enthalpies -2028.647592 Eh
Sum of electronic and thermal Free Energies -2028.720849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1847 -1.4940 -3.6898 3.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8378 -116.1818 -119.7220 -7.0396 5.0465 -6.7740

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